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Ac2Mg4Tl3Hg

Alexandria ALEX

Alex-ID: agm004538366 · 空间群: P-4m2 (#115)

基础信息

化学式
Ac2Mg4Tl3Hg
Alex-ID
agm004538366
元素数
4
位点数
10
空间群
P-4m2 (#115)
晶系
tetragonal
体积
279.54
ų
晶胞参数 a
4.8535
Å
晶胞参数 b
4.8535
Å
晶胞参数 c
11.8666
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2Mg4Tl3Hg
Ac
2.00 · 20.0%
Mg
4.00 · 40.0%
Tl
3.00 · 30.0%
Hg
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0198
eV/atom
形成能
-0.2696
eV/atom
校正后总能量
-24.7510
eV
原始总能量
-24.7510
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.9440
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D4_7_spg115

分解产物

Ac2Mg12Hg7 Ac3(MgTl)4 AcTl3 Ac(MgTl)2

计算时间

2022-06-21 08:20:20.174390

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004538366).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004538366
data_agm004538366
_cell_length_a     4.85350
_cell_length_b     4.85350
_cell_length_c     11.86664
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.53576
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.50000 0.00000 0.25479 1.00000
  Ac2 Ac 0.00000 0.50000 0.74521 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.50000 0.00000 0.62679 1.00000
  Mg4 Mg 0.00000 0.50000 0.37321 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.50000 0.00000 0.86087 1.00000
  Tl3 Tl 0.00000 0.50000 0.13913 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
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